Information card for entry 2228597

Structure parameters

• Chemical name: (3<i>E</i>,5<i>E</i>)-3,5-Bis(4-hydroxy-3,5-dimethoxybenzylidene)oxan-4-one monohydrate
• Formula: C23 H26 O9
• Calculated formula: C23 H26 O9
• SMILES: C1(=O)/C(=C/c2cc(c(c(c2)OC)O)OC)COC/C1=C\c1cc(c(c(c1)OC)O)OC.O
• Title of publication: (3<i>E</i>,5<i>E</i>)-3,5-Bis(4-hydroxy-3,5-dimethoxybenzylidene)oxan-4-one monohydrate
• Authors of publication: Du, Zhi-Yun; Huang, Hua-Rong; Lu, Yu-Jun; Zhang, Kun; Fang, Yan-Xiong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3334
• a: 9.203 ± 0.002 Å
• b: 14.145 ± 0.003 Å
• c: 17.011 ± 0.004 Å
• α: 90°
• β: 105.349 ± 0.005°
• γ: 90°
• Cell volume: 2135.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1062
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes